NP-MRD: Showing NP-Card for robustolide C (NP0025112)

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Record Information

Version

2.0

Created at

2021-06-19 17:18:52 UTC

Updated at

2021-06-29 23:49:50 UTC

NP-MRD ID

NP0025112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

robustolide C

Provided By

JEOL Database JEOL Logo

Description

robustolide C is found in Ellisella robusta (Ellisellidae). robustolide C was first documented in 2007 (Sung, P.-J., et al.). Based on a literature review very few articles have been published on [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,10-dien-9-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

 75 77  0  0  0  0            999 V2000
   -2.8710   -3.7092    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -2.9670    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -3.3896    2.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0956   -3.7873    2.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7868   -2.6726    1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -1.5688    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.5771    3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -0.3940    4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.4316    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.1351    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5410   -3.2957   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.9344    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6699   -1.3714    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.6473    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -1.2448    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3351    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.4544   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.8127   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.9146   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    2.6655   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8459    3.0923    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.6080    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.9043    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    3.8197    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.1762   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.5895   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.7023   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    2.2533   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.9669   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.7795   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9650    0.4036   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.5331   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4303    0.8463    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.9772   -0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3445   -1.1774   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.6897   -2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.8260   -4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.9836   -2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.7135    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1745   -3.5155   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -4.5822    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -4.2351    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -2.5659    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2132   -4.0140    3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -3.0685    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.5423    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.2847    5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2525   -3.0223   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -4.1914   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0511   -0.1076    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.2430    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.6446    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.2618    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.2030   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.0560   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    2.0204   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.5408   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    4.6652    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2843    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    2.9888    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.9716    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.2644   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2916   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.0226    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    0.5558   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.6467    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.8121    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.4657   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.5425   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.1926   -4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.8509   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.0218    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
 32 33  1  1  0  0  0
 12 17  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  2  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
 26 25  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  6  0  0  0
 18 19  1  0  0  0  0
 39 75  1  1  0  0  0
 19 25  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 14 16  2  0  0  0  0
 26 32  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 36 37  1  0  0  0  0
  2 39  1  0  0  0  0
 36 38  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 32 30  1  0  0  0  0
  7  9  2  0  0  0  0
 30 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 27  1  0  0  0  0
 20 21  1  0  0  0  0
 34 39  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  2  3  0  0  0
 22 23  1  0  0  0  0
 39 10  1  0  0  0  0
 22 24  2  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  5 46  1  6  0  0  0
 34 71  1  6  0  0  0
 12 53  1  1  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 25 64  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 26 65  1  6  0  0  0
 30 66  1  6  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 33 70  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 11 50  1  0  0  0  0
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 15 54  1  0  0  0  0
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 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -2.8710   -3.7092    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -2.9670    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -3.3896    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.7873    2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.6726    1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -1.5688    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.5771    3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -0.3940    4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.4316    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.1351    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5410   -3.2957   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.9344    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6699   -1.3714    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.6473    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -1.2448    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3351    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.4544   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.8127   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.9146   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    2.6655   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    3.0923    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.6080    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.9043    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    3.8197    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9124   -0.6467    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9515   -1.4657   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2430   -1.0218    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 10 12  1  0
 32 33  1  1
 12 17  1  0
 26 27  1  0
 17 18  2  0
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 34 35  1  0
 26 25  1  0
 12 13  1  0
  4  3  1  0
 10 11  1  6
 18 19  1  0
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 19 25  2  0
 13 14  1  0
  4  5  1  0
 14 15  1  0
 19 20  1  0
 14 16  2  0
 26 32  1  0
 35 36  1  0
  3  2  1  0
 36 37  1  0
  2 39  1  0
 36 38  2  0
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  6  7  1  0
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  7  8  1  0
 32 30  1  0
  7  9  2  0
 30 28  1  0
 28 29  2  0
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 20 21  1  0
 34 39  1  0
 21 22  1  0
  2  1  2  3
 22 23  1  0
 39 10  1  0
 22 24  2  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  5 46  1  6
 34 71  1  6
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 17 57  1  0
 18 58  1  0
 25 64  1  0
 20 59  1  0
 20 60  1  0
 26 65  1  6
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  1 40  1  0
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 31 67  1  0
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 15 55  1  0
 15 56  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END


  Mrv1652306192119183D          

 75 77  0  0  0  0            999 V2000
   -2.8710   -3.7092    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -2.9670    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -3.3896    2.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0956   -3.7873    2.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7868   -2.6726    1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -1.5688    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.5771    3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -0.3940    4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.4316    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.1351    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5410   -3.2957   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.9344    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6699   -1.3714    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.6473    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -1.2448    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3351    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.4544   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.8127   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.9146   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    2.6655   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8459    3.0923    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.6080    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.9043    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    3.8197    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.1762   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.5895   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.7023   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    2.2533   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.9669   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.7795   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9650    0.4036   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.5331   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4303    0.8463    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.9772   -0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3445   -1.1774   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.6897   -2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.8260   -4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.9836   -2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.7135    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1745   -3.5155   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -4.5822    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -4.2351    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -2.5659    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -4.7107    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -4.0140    3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -3.0685    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.5423    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.2847    5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.5175    4.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -3.0223   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -4.1914   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -3.5984   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.1076    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.2430    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.6446    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.2618    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.2030   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.0560   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    2.0204   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.5408   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    4.6652    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2843    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    2.9888    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.9716    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.2644   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2916   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.0226    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    0.5558   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.6467    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.8121    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.4657   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.5425   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.1926   -4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.8509   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.0218    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
 32 33  1  1  0  0  0
 12 17  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  2  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
 26 25  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  6  0  0  0
 18 19  1  0  0  0  0
 39 75  1  1  0  0  0
 19 25  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 14 16  2  0  0  0  0
 26 32  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 36 37  1  0  0  0  0
  2 39  1  0  0  0  0
 36 38  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 32 30  1  0  0  0  0
  7  9  2  0  0  0  0
 30 28  1  0  0  0  0
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 20 21  1  0  0  0  0
 34 39  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  2  3  0  0  0
 22 23  1  0  0  0  0
 39 10  1  0  0  0  0
 22 24  2  0  0  0  0
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  5 46  1  6  0  0  0
 34 71  1  6  0  0  0
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 20 60  1  0  0  0  0
 26 65  1  6  0  0  0
 30 66  1  6  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 33 70  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 11 50  1  0  0  0  0
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 11 52  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h9,11-12,15,21-25,34H,1,8,10,13H2,2-7H3/b11-9-,20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1

> <INCHI_KEY>
WQLIJLHOTZWLOJ-IKMUEXBSSA-N

> <FORMULA>
C28H36O11

> <MOLECULAR_WEIGHT>
548.585

> <EXACT_MASS>
548.225761979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.84078543775386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl acetate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
0.925648054666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349289473679896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.958220784212412

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
134.9985

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -2.8710   -3.7092    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -2.9670    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -3.3896    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.7873    2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.6726    1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -1.5688    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.5771    3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -0.3940    4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.4316    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.1351    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5410   -3.2957   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.9344    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6699   -1.3714    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8143   -1.2448    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3351    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8459    3.0923    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.6080    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0240    3.8197    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.1762   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.5895   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.7023   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7670    2.9669   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.7795   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9650    0.4036   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.5331   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4303    0.8463    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.9772   -0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0790   -1.6897   -2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.8260   -4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.9836   -2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.7135    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3316   -4.5822    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -4.2351    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0353   -4.7107    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -4.0140    3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -3.0685    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.5423    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.2847    5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.5175    4.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -3.0223   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -4.1914   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -3.5984   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.1076    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.2430    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.6446    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.2618    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.2030   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.0560   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    2.0204   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.5408   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    4.6652    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2843    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    2.9888    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.9716    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.2644   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2916   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.0226    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    0.5558   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.6467    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.8121    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.4657   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.5425   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.1926   -4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.8509   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.0218    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 10 12  1  0
 32 33  1  1
 12 17  1  0
 26 27  1  0
 17 18  2  0
 30 31  1  0
 34 35  1  0
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 39 75  1  1
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  4  5  1  0
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 14 16  2  0
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 35 36  1  0
  3  2  1  0
 36 37  1  0
  2 39  1  0
 36 38  2  0
 10  5  1  0
  6  7  1  0
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  7  9  2  0
 30 28  1  0
 28 29  2  0
 28 27  1  0
 20 21  1  0
 34 39  1  0
 21 22  1  0
  2  1  2  3
 22 23  1  0
 39 10  1  0
 22 24  2  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  5 46  1  6
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 17 57  1  0
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  1 40  1  0
  1 41  1  0
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 37 72  1  0
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 37 74  1  0
  8 47  1  0
  8 48  1  0
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 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.871  -3.709   0.392  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.971  -2.967   1.063  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.564  -3.390   2.453  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.096  -3.787   2.433  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.787  -2.673   1.851  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.755  -1.569   2.791  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.681  -1.577   3.789  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.479  -0.394   4.685  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.540  -2.432   3.951  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.330  -2.135   0.418  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.541  -3.296  -0.592  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.297  -0.934   0.067  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.670  -1.371   0.285  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.443  -0.647   1.140  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.814  -1.245   1.212  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.087   0.335   1.775  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.345  -0.454  -1.368  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.214   0.813  -1.793  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.906   1.915  -0.910  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.105   2.666  -0.362  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.846   3.092   0.979  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.939   3.608   1.602  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.620   3.904   3.034  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.024   3.820   1.077  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.367   2.176  -0.558  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.603   1.589  -1.180  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.511   2.702  -1.306  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.793   2.253  -1.248  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.767   2.967  -1.417  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.809   0.780  -0.966  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.965   0.404  -0.047  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.393   0.533  -0.385  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.430   0.846   1.019  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.978  -0.977  -0.615  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.345  -1.177  -1.894  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.079  -1.690  -2.918  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.225  -1.826  -4.141  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.263  -1.984  -2.867  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.203  -1.714   0.549  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.175  -3.515  -0.631  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.332  -4.582   0.848  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.161  -4.235   2.815  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.739  -2.566   3.155  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.035  -4.711   1.857  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.213  -4.014   3.460  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.807  -3.068   1.775  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.584  -0.542   5.293  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.347  -0.285   5.341  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.388   0.518   4.088  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.253  -3.022  -1.608  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.032  -4.191  -0.337  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.594  -3.598  -0.626  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.051  -0.108   0.741  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.272  -1.243   0.220  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.436  -0.645   1.882  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.754  -2.262   1.607  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.609  -1.203  -2.111  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.370   1.056  -2.842  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.993   2.020  -0.372  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.297   3.541  -0.994  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.838   4.665   3.090  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.515   4.284   3.534  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.304   2.989   3.541  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.541   2.972   0.166  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.405   1.264  -2.208  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.929   0.292  -1.939  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.989   1.023   0.856  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.921   0.556  -0.560  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.912  -0.647   0.254  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.504   1.812   1.133  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.951  -1.466  -0.652  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.422  -2.543  -3.957  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.837  -2.193  -4.970  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.816  -0.851  -4.418  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.243  -1.022   1.397  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    3   39    1                                                  
CONECT    3    4    2   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    6    4   10   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7                                                            
CONECT   10   12   11    5   39                                             
CONECT   11   10   50   51   52                                             
CONECT   12   10   17   13   53                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   54   55   56                                             
CONECT   16   14                                                            
CONECT   17   12   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   25   20                                                  
CONECT   20   19   21   59   60                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   61   62   63                                             
CONECT   24   22                                                            
CONECT   25   26   19   64                                                  
CONECT   26   27   25   32   65                                             
CONECT   27   26   28                                                       
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   31   32   28   66                                             
CONECT   31   30   67   68   69                                             
CONECT   32   33   26   34   30                                             
CONECT   33   32   70                                                       
CONECT   34   35   32   39   71                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   72   73   74                                             
CONECT   38   36                                                            
CONECT   39   75    2   34   10                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
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   -1.9712   -2.9670    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -3.3896    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.7873    2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.6726    1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -1.5688    2.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.5771    3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -0.3940    4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.4316    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.1351    0.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5410   -3.2957   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.9344    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6699   -1.3714    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.6473    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -1.2448    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3351    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9062    1.9146   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8459    3.0923    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    3.6080    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.9043    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    3.8197    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.1762   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.5895   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5111    2.7023   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    2.2533   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.9669   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.7795   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9650    0.4036   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.5331   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4303    0.8463    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3445   -1.1774   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.6897   -2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.8260   -4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.9836   -2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.7135    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1745   -3.5155   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -4.5822    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -4.2351    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -2.5659    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -4.7107    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -4.0140    3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -3.0685    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.5423    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.2847    5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.5175    4.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -3.0223   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -4.1914   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -3.5984   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.1076    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.2430    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.6446    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.2618    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.2030   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.0560   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    2.0204   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.5408   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    4.6652    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2843    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    2.9888    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.9716    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.2644   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2916   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.0226    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    0.5558   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124   -0.6467    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.8121    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.4657   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.5425   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.1926   -4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.8509   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.0218    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 10 12  1  0
 32 33  1  1
 12 17  1  0
 26 27  1  0
 17 18  2  0
 30 31  1  0
 34 35  1  0
 26 25  1  0
 12 13  1  0
  4  3  1  0
 10 11  1  6
 18 19  1  0
 39 75  1  1
 19 25  2  0
 13 14  1  0
  4  5  1  0
 14 15  1  0
 19 20  1  0
 14 16  2  0
 26 32  1  0
 35 36  1  0
  3  2  1  0
 36 37  1  0
  2 39  1  0
 36 38  2  0
 10  5  1  0
  6  7  1  0
 32 34  1  0
  7  8  1  0
 32 30  1  0
  7  9  2  0
 30 28  1  0
 28 29  2  0
 28 27  1  0
 20 21  1  0
 34 39  1  0
 21 22  1  0
  2  1  2  3
 22 23  1  0
 39 10  1  0
 22 24  2  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  5 46  1  6
 34 71  1  6
 12 53  1  1
 17 57  1  0
 18 58  1  0
 25 64  1  0
 20 59  1  0
 20 60  1  0
 26 65  1  6
 30 66  1  6
  1 40  1  0
  1 41  1  0
 33 70  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-Tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0,]heptadeca-8,10-dien-9-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₁

Average Mass

548.5850 Da

Monoisotopic Mass

548.22576 Da

IUPAC Name

[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl acetate

Traditional Name

[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h9,11-12,15,21-25,34H,1,8,10,13H2,2-7H3/b11-9-,20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1

InChI Key

WQLIJLHOTZWLOJ-IKMUEXBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ at 25C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ellisella robusta	JEOL database	Sung, P.-J., et al, Tetrahedron 63, 7582 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	0.93	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135 m³·mol⁻¹	ChemAxon
Polarizability	54.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sung, P.-J., et al. (2007). Sung, P.-J., et al, Tetrahedron 63, 7582 (2007). Tetrahedron.

Showing NP-Card for robustolide C (NP0025112)

MOL for NP0025112 (robustolide C)

3D MOL for NP0025112 (robustolide C)

3D SDF for NP0025112 (robustolide C)

3D-SDF for NP0025112 (robustolide C)

PDB for NP0025112 (robustolide C)

3D PDB for NP0025112 (robustolide C)

SMILES for NP0025112 (robustolide C)

INCHI for NP0025112 (robustolide C)

Structure for NP0025112 (robustolide C)

3D Structure for NP0025112 (robustolide C)